EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	5W494URQ81
EPA CompTox	DTXSID2021282

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

5W494URQ81

EPA CompTox

DTXSID2021282


InChI Key	ZSJLQEPLLKMAKR-GKHCUFPYSA-N
Smiles	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O
InChI	InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

InChI Key

ZSJLQEPLLKMAKR-GKHCUFPYSA-N

Smiles

CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O

InChI

InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

Property Name	Value
Molecular Formula	C8H15N3O7
Molecular Weight	265.09
AlogP	-2.69
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	155.41
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H15N3O7

Molecular Weight

265.09

AlogP

-2.69

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

155.41

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	18883-66-4
NORMAN SUSDAT
FDA SRS	5W494URQ81
PubChem	29327
ChemSpider	27273.0

Resources

Reference

CAS NUMBER

18883-66-4

NORMAN SUSDAT

FDA SRS

5W494URQ81

PubChem

29327

ChemSpider

27273.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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